Browsing by Subject Ligand effects

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Mar-2023frq_Cl_Cr_monomer_DMF_-1_2Martins, FredericoADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023frq_Cl_Cr_monomer_DMF_-1_4Martins, FredericoADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023frq_Cl_Cr_monomer_DMF_0_1Martins, FredericoADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023frq_Cl_Cr_monomer_DMF_0_3Martins, FredericoADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023frq_Cl_Mo_monomer_DMF_-1_0Martins, FredericoADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023frq_Cl_Mo_monomer_DMF_-1_2Martins, FredericoADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023frq_Cl_Mo_monomer_DMF_-1_4Martins, FredericoADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023frq_Cl_Mo_monomer_DMF_1_0Martins, FredericoADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023frq_Cl_Mo_monomer_DMF_1_2Martins, FredericoADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023frq_Cl_Ni_monomer_DMF_-1_0Martins, FredericoADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023frq_Cl_Os_monomer_DMF_-1_0Martins, FredericoADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023frq_Cl_Os_monomer_DMF_-1_2Martins, FredericoADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023frq_Cl_Os_monomer_DMF_-1_4Martins, FredericoADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023frq_Cl_Os_monomer_DMF_1_0Martins, FredericoADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023frq_Cl_Os_monomer_DMF_1_2Martins, FredericoADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023frq_Cl_Rh_monomer_DMF_0_0Martins, FredericoADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023frq_Cl_Rh_monomer_DMF_0_2Martins, FredericoADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023frq_Cl_Rh_monomer_DMF_0_4Martins, FredericoADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023frq_CN_Cr_monomer_DMF_-1_2Martins, FredericoADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023frq_CN_Cr_monomer_DMF_-1_4Martins, FredericoADF; 2019; 304Single pointS12g-x PBEcTZ2P-